[(2R)-1-(18-methylicosanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate

C64H124O6 — CID 131811610

IUPAC[(2R)-1-(18-methylicosanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C64H124O6/c1-7-58(4)50-44-38-32-26-22-18-14-12-10-11-13-15-21-25-29-37-43-49-55-64(67)70-61(57-69-63(66)54-48-42-36-31-30-34-40-46-52-60(6)9-3)56-68-62(65)53-47-41-35-28-24-20-17-16-19-23-27-33-39-45-51-59(5)8-2/h58-61H,7-57H2,1-6H3/t58?,59?,60?,61-/m1/s1
InChIKeyHASUWYJAJPQEBQ-GORYLYAESA-N
MW989.69 g/mol
LogP21.07
Rot. Bonds57

About [(2R)-1-(18-methylicosanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate

[(2R)-1-(18-methylicosanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate (PubChem CID 131811610) has the molecular formula C64H124O6 and a molecular weight of 989.69 g/mol. Its IUPAC name is [(2R)-1-(18-methylicosanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate.

Molecular Properties

Compound Name[(2R)-1-(18-methylicosanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate
PubChem CID131811610
Molecular FormulaC64H124O6
Molecular Weight989.69 g/mol
Exact Mass988.94
IUPAC Name[(2R)-1-(18-methylicosanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C64H124O6/c1-7-58(4)50-44-38-32-26-22-18-14-12-10-11-13-15-21-25-29-37-43-49-55-64(67)70-61(57-69-63(66)54-48-42-36-31-30-34-40-46-52-60(6)9-3)56-68-62(65)53-47-41-35-28-24-20-17-16-19-23-27-33-39-45-51-59(5)8-2/h58-61H,7-57H2,1-6H3/t58?,59?,60?,61-/m1/s1
InChIKeyHASUWYJAJPQEBQ-GORYLYAESA-N
XLogP21.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds57
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.69
LogP ≤ 521.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131777373
[(2R)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131774931
[(2S)-2-(14-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131776841
[(2S)-3-(10-methyldodecanoyloxy)-2-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131777169
[(2S)-3-(14-methylhexadecanoyloxy)-2-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131776808
2,3-bis(10-methyldodecanoyloxy)propyl 10-methyldodecanoate
CID 131805122
[(2R)-2-(14-methylhexadecanoyloxy)-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate
CID 131810370
[(2S)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] 18-methylicosanoate
CID 131812677
[(2S)-1-(14-methylhexadecanoyloxy)-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131807293
[(2S)-2-(18-methylicosanoyloxy)-3-pentadecanoyloxypropyl] docosanoate
CID 131811244
[(2S)-3-(12-methyltetradecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate
CID 131773574
[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] heptadecanoate
CID 131805636

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(18-methylicosanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate?
The IUPAC name of [(2R)-1-(18-methylicosanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate (CID 131811610) is [(2R)-1-(18-methylicosanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate.
What is the SMILES notation for [(2R)-1-(18-methylicosanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate?
The canonical SMILES for [(2R)-1-(18-methylicosanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate is CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCC(C)CC.
What is the InChIKey of [(2R)-1-(18-methylicosanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate?
The InChIKey is HASUWYJAJPQEBQ-GORYLYAESA-N. The full InChI is InChI=1S/C64H124O6/c1-7-58(4)50-44-38-32-26-22-18-14-12-10-11-13-15-21-25-29-37-43-49-55-64(67)70-61(57-69-63(66)54-48-42-36-31-30-34-40-46-52-60(6)9-3)56-68-62(65)53-47-41-35-28-24-20-17-16-19-23-27-33-39-45-51-59(5)8-2/h58-61H,7-57H2,1-6H3/t58?,59?,60?,61-/m1/s1.
What are the key properties of [(2R)-1-(18-methylicosanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate?
[(2R)-1-(18-methylicosanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate has a molecular weight of 989.69 g/mol, XLogP of 21.07, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(18-methylicosanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate is sourced from PubChem (CID 131811610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).